methyl 2-[6-[3,5-difluoro-6-[(2-methylindazol-5-yl)methoxy]piperidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

C34H40F2N6O4 — CID 163230594

IUPACmethyl 2-[6-[3,5-difluoro-6-[(2-methylindazol-5-yl)methoxy]piperidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(C3CC34CCN(C3NC(OCc5ccc6nn(C)cc6c5)C(F)CC3F)CC4)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C34H40F2N6O4/c1-40-17-22-13-20(3-5-27(22)39-40)19-46-32-26(36)15-25(35)31(38-32)41-10-8-34(9-11-41)16-24(34)30-37-28-6-4-21(33(43)44-2)14-29(28)42(30)18-23-7-12-45-23/h3-6,13-14,17,23-26,31-32,38H,7-12,15-16,18-19H2,1-2H3/t23-,24?,25?,26?,31?,32?/m0/s1
InChIKeyDISGGLYZGIRPLL-QTNXQZSWSA-N
MW634.73 g/mol
LogP4.61
Rot. Bonds8

About methyl 2-[6-[3,5-difluoro-6-[(2-methylindazol-5-yl)methoxy]piperidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate

methyl 2-[6-[3,5-difluoro-6-[(2-methylindazol-5-yl)methoxy]piperidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 163230594) has the molecular formula C34H40F2N6O4 and a molecular weight of 634.73 g/mol. Its IUPAC name is methyl 2-[6-[3,5-difluoro-6-[(2-methylindazol-5-yl)methoxy]piperidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-[3,5-difluoro-6-[(2-methylindazol-5-yl)methoxy]piperidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
PubChem CID163230594
Molecular FormulaC34H40F2N6O4
Molecular Weight634.73 g/mol
Exact Mass634.31
IUPAC Namemethyl 2-[6-[3,5-difluoro-6-[(2-methylindazol-5-yl)methoxy]piperidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(C3CC34CCN(C3NC(OCc5ccc6nn(C)cc6c5)C(F)CC3F)CC4)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C34H40F2N6O4/c1-40-17-22-13-20(3-5-27(22)39-40)19-46-32-26(36)15-25(35)31(38-32)41-10-8-34(9-11-41)16-24(34)30-37-28-6-4-21(33(43)44-2)14-29(28)42(30)18-23-7-12-45-23/h3-6,13-14,17,23-26,31-32,38H,7-12,15-16,18-19H2,1-2H3/t23-,24?,25?,26?,31?,32?/m0/s1
InChIKeyDISGGLYZGIRPLL-QTNXQZSWSA-N
XLogP4.61
TPSA95.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.73
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[6-[3,5-difluoro-6-[(2-methylindazol-5-yl)methoxy]piperidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[3,5-difluoro-6-[(2-methylindazol-5-yl)methoxy]piperidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[6-[3,5-difluoro-6-[(2-methylindazol-5-yl)methoxy]piperidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 163230594) is methyl 2-[6-[3,5-difluoro-6-[(2-methylindazol-5-yl)methoxy]piperidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[6-[3,5-difluoro-6-[(2-methylindazol-5-yl)methoxy]piperidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[6-[3,5-difluoro-6-[(2-methylindazol-5-yl)methoxy]piperidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(C3CC34CCN(C3NC(OCc5ccc6nn(C)cc6c5)C(F)CC3F)CC4)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of methyl 2-[6-[3,5-difluoro-6-[(2-methylindazol-5-yl)methoxy]piperidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
The InChIKey is DISGGLYZGIRPLL-QTNXQZSWSA-N. The full InChI is InChI=1S/C34H40F2N6O4/c1-40-17-22-13-20(3-5-27(22)39-40)19-46-32-26(36)15-25(35)31(38-32)41-10-8-34(9-11-41)16-24(34)30-37-28-6-4-21(33(43)44-2)14-29(28)42(30)18-23-7-12-45-23/h3-6,13-14,17,23-26,31-32,38H,7-12,15-16,18-19H2,1-2H3/t23-,24?,25?,26?,31?,32?/m0/s1.
What are the key properties of methyl 2-[6-[3,5-difluoro-6-[(2-methylindazol-5-yl)methoxy]piperidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?
methyl 2-[6-[3,5-difluoro-6-[(2-methylindazol-5-yl)methoxy]piperidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 634.73 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[3,5-difluoro-6-[(2-methylindazol-5-yl)methoxy]piperidin-2-yl]-6-azaspiro[2.5]octan-2-yl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 163230594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).